N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 776315
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(C(C1C(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1)(C)C)(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1C(C1(C)C)(C)C)C1CCCC1
• InChI: InChI=1S/C22H31N3O3/c1-21(2)17(22(21,3)4)18(26)23-11-13-10-15-16(24-19(13)28-5)12-25(20(15)27)14-8-6-7-9-14/h10,14,17H,6-9,11-12H2,1-5H3,(H,23,26)
• InChIKey: XKHSTJNVZJWMSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9679165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5762947
• LogD (pH = 7.4): 2.5762968
• Log P: 2.5762968
• 摩尔折射率: 107.359 cm^3
• 极化性: 41.436005 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.29
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5